CID 135406506

Gmpcp

Structural Information

Molecular Formula
C11H17N5O10P2
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
InChIKey
OCJWYBKRHNXUME-KQYNXXCUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

441.04507 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.05235 189.7
[M+Na]+ 464.03429 192.2
[M+NH4]+ 459.07889 187.1
[M+K]+ 480.00823 193.6
[M-H]- 440.03779 183.6
[M+Na-2H]- 462.01974 188.9
[M]+ 441.04452 187.0
[M]- 441.04562 187.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe